<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <id type="integer">4961</id>
  <title>T3D4906</title>
  <common-name>Benzoin</common-name>
  <description>(±)-Benzoin is a flavouring ingredient.Benzoin is an organic compound with the formula PhCH(OH)C(O)Ph. It is a hydroxy ketone attached to two phenyl groups. It appears as off-white crystals, with a light camphor-like odor. Benzoin is synthesized from benzaldehyde in the benzoin condensation. It is chiral and it exists as a pair of enantiomers: (R)-benzoin and (S)-benzoin. (Wikipedia) 

Benzoin belongs to the family of Benzoins. These are organic compounds containing a 1,2-hydroxy ketone attached to two phenyl groups.</description>
  <cas>119-53-9</cas>
  <pubchem-id>8400</pubchem-id>
  <chemical-formula>C14H12O2</chemical-formula>
  <weight>212.24</weight>
  <appearance>White powder.</appearance>
  <melting-point>137 °C</melting-point>
  <boiling-point>343°C (649.4°F)</boiling-point>
  <density nil="true"/>
  <solubility>0.3 mg/mL at 25 °C</solubility>
  <specific-gravity nil="true"/>
  <flash-point nil="true"/>
  <vapour-pressure nil="true"/>
  <route-of-exposure></route-of-exposure>
  <target nil="true"/>
  <mechanism-of-toxicity></mechanism-of-toxicity>
  <metabolism></metabolism>
  <toxicity></toxicity>
  <lethaldose></lethaldose>
  <carcinogenicity>No indication of carcinogenicity to humans (not listed by IARC).</carcinogenicity>
  <use-source></use-source>
  <min-risk-level></min-risk-level>
  <health-effects></health-effects>
  <symptoms></symptoms>
  <treatment></treatment>
  <created-at type="dateTime">2014-09-11T05:21:43Z</created-at>
  <updated-at type="dateTime">2026-05-14T19:39:32Z</updated-at>
  <interacting-proteins nil="true"/>
  <wikipedia>http://en.wikipedia.org/wiki/Benzoin</wikipedia>
  <uniprot-id></uniprot-id>
  <kegg-compound-id>C01408</kegg-compound-id>
  <omim-id></omim-id>
  <chebi-id>17682</chebi-id>
  <biocyc-id nil="true"/>
  <ctd-id></ctd-id>
  <stitch-id></stitch-id>
  <drugbank-id>DB14020</drugbank-id>
  <pdb-id nil="true"/>
  <actor-id></actor-id>
  <organism nil="true"/>
  <export type="boolean">true</export>
  <metabolizing-proteins nil="true"/>
  <transporting-proteins nil="true"/>
  <moldb-smiles>OC(C(=O)C1=CC=CC=C1)C1=CC=CC=C1</moldb-smiles>
  <moldb-formula>C14H12O2</moldb-formula>
  <moldb-inchi>InChI=1S/C14H12O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10,13,15H</moldb-inchi>
  <moldb-inchikey>ISAOCJYIOMOJEB-UHFFFAOYSA-N</moldb-inchikey>
  <moldb-average-mass type="decimal">212.2439</moldb-average-mass>
  <moldb-mono-mass type="decimal">212.083729628</moldb-mono-mass>
  <origin>Exogenous</origin>
  <state>Solid</state>
  <logp>2.65</logp>
  <hmdb-id>HMDB32039</hmdb-id>
  <chembl-id></chembl-id>
  <chemspider-id>8093</chemspider-id>
  <structure-image-file-name nil="true"/>
  <structure-image-content-type nil="true"/>
  <structure-image-file-size type="integer" nil="true"/>
  <structure-image-updated-at type="dateTime" nil="true"/>
  <biodb-id nil="true"/>
  <synthesis-reference nil="true"/>
  <structure-image-caption nil="true"/>
  <chemdb-id>CHEM003862</chemdb-id>
  <dsstox-id>DTXSID1020144</dsstox-id>
  <toxcast-id nil="true"/>
  <stoff-ident-origin nil="true"/>
  <stoff-ident-id nil="true"/>
  <susdat-id>NS00001432</susdat-id>
  <iupac>2-hydroxy-1,2-diphenylethan-1-one</iupac>
  <moldb-polar-surface-area>37.3</moldb-polar-surface-area>
  <moldb-refractivity>62.52090000000002</moldb-refractivity>
  <moldb-polarizability>22.445830253977434</moldb-polarizability>
  <moldb-rotatable-bond-count>3</moldb-rotatable-bond-count>
  <moldb-acceptor-count>2</moldb-acceptor-count>
  <moldb-donor-count>1</moldb-donor-count>
  <moldb-pka-strongest-acidic>12.617625340174715</moldb-pka-strongest-acidic>
  <moldb-pka-strongest-basic>-3.8407029979448213</moldb-pka-strongest-basic>
  <moldb-physiological-charge>0</moldb-physiological-charge>
  <moldb-number-of-rings>2</moldb-number-of-rings>
  <moldb-alogps-logp>2.64</moldb-alogps-logp>
  <moldb-alogps-logs>-2.58</moldb-alogps-logs>
  <moldb-alogps-solubility>5.61e-01 g/l</moldb-alogps-solubility>
</compound>
